# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/03e65723-b1e8-4a3d-a72c-f0a0d0300371/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Ag2PSe3 / P2_12_12_1 (19) / materials id 13956](https://mdr.nims.go.jp/datasets/749a228e-0d82-4ac7-8b49-6dc14e8b02c2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell P Se Ag   1.0     6.4535854400000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.4236950900000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0526822300000003 P Se Ag   8  24  16Direct   0.1126839300000000  0.4703305500000000  0.7968597300000000   0.6126839300000000  0.0296694500000000  0.2031402700000000   0.8873160700000000  0.9703305500000000  0.7031402700000000   0.3873160700000000  0.5296694500000000  0.2968597300000000   0.0737586600000000  0.5090174900000000  0.9567298600000000   0.5737586600000000  0.9909825100000000  0.0432701400000000   0.9262413400000000  0.0090174900000000  0.5432701400000000   0.4262413400000000  0.4909825100000000  0.4567298600000000   0.2664953900000000  0.2974991600000000  0.7854969400000000   0.7664953900000000  0.2025008400000000  0.2145030600000000   0.7335046100000000  0.7974991600000000  0.7145030600000000   0.2335046100000000  0.7025008400000000  0.2854969400000000   0.7973192300000000  0.4722718500000000  0.7365019900000001   0.2973192300000000  0.0277281500000000  0.2634980100000000   0.2026807700000000  0.9722718500000000  0.7634980099999999   0.7026807700000000  0.5277281500000000  0.2365019900000000   0.1168051300000000  0.4818859600000000  0.5218003200000000   0.6168051299999999  0.0181140400000000  0.4781996800000000   0.8831948700000000  0.9818859599999999  0.9781996800000000   0.3831948700000000  0.5181140400000002  0.0218003200000000   0.6092689800000000  0.6354661400000000  0.5215012999999999   0.1092689800000000  0.8645338600000000  0.4784987000000000   0.3907310200000000  0.1354661400000000  0.9784987000000001   0.8907310200000000  0.3645338600000000  0.0215013000000000   0.5803396199999999  0.3152295100000000  0.4606958200000000   0.0803396200000000  0.1847704900000000  0.5393041800000000   0.4196603800000000  0.8152295100000000  0.0393041800000000   0.9196603800000001  0.6847704900000000  0.9606958200000000   0.2011338300000000  0.3807676300000000  0.2366488500000000   0.7011338300000001  0.1192323700000000  0.7633511500000000   0.7988661699999999  0.8807676300000000  0.2633511500000000   0.2988661700000000  0.6192323700000000  0.7366488500000000   0.7525244500000000  0.2847744000000000  0.6299074900000000   0.2525244500000000  0.2152256000000000  0.3700925100000000   0.2474755500000000  0.7847744000000000  0.8700925100000000   0.7474755500000000  0.7152256000000000  0.1299074900000000   0.4748117700000000  0.3013090200000000  0.1031321900000000   0.9748117700000000  0.1986909800000000  0.8968678100000000   0.5251882299999999  0.8013090200000000  0.3968678100000000   0.0251882300000000  0.6986909800000001  0.6031321900000000   0.5870680200000000  0.6141802100000000  0.8704001200000000   0.0870680200000000  0.8858197900000000  0.1295998800000000   0.4129319800000000  0.1141802100000000  0.6295998800000000   0.9129319800000000  0.3858197900000000  0.3704001200000000   0.5893945100000000  0.3581943800000000  0.8908324300000000   0.0893945100000000  0.1418056200000000  0.1091675700000000   0.4106054900000000  0.8581943800000000  0.6091675700000000   0.9106054900000000  0.6418056200000000  0.3908324300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000